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Intrinsic map dynamics exploration for uncharted effective free-energy...
Eliodoro Chiavazzo, Roberto Covino, Ronald R. Coifman, C. William Geard, Anastasia S. Georgiou, Gerhard Hummer, and Ioannis G. Kevrekidis. PNAS June 20, 2017Contributed by Jesper MadsenThe desire to...
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A few review articles
Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionA few nice review/opinion pieces have been piling up in my folder of papers of interest for this Blog. So,...
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A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures,...
Stefan Grimme, Christoph Bannwarth, and Philip Shushkov (2017)Highlighted by Jan JensenCopyright American Chemical Society (2017)Inspired by the success of the sTDA-xTB method for predicting electronic...
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Mechanisms and Origins of Periselectivity of the Ambimodal [6 + 4]...
Yu, P.; Chen, T. Q.; Yang, Z.; He, C. Q.; Patel, A.; Lam, Y.-h.; Liu, C.-Y.; Houk, K. N., J. Am. Chem. Soc. 2017, 139 (24), 8251-8258Contributed by Steven BacharachReposted from Computational Organic...
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Is the Accuracy of Density Functional Theory for Atomization Energies and...
Brorsen, K. R.; Yang, Y.; Pak, M. V.; Hammes-Schiffer, S., J. Phys. Chem. Lett. 2017, 8, 2076-2081Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionI recently...
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How Large is the Elephant in the Density Functional Theory Room?
Frank Jensen (2017)Highlighted by Jan JensenHaving highlighted this paper it is only right that I highlight Frank Jensen's response. To recap, the previous study used wavelets to compute benchmark...
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Spectroscopic Observation of the Triplet Diradical State of a Cyclobutadiene
Kostenko, A.; Tumanskii, B.; Kobayashi, Y.; Nakamoto, M.; Sekiguchi, A.; Apeloig, Y., Angew. Chem. Int. Ed. 2017, 56, 10183-10187Contributed by Steven BacharachReposted from Computational Organic...
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The Parameter Uncertainty Inflation Fallacy
Pascal Pernot (2017)Highlighted by Jonny ProppeIn a recent study on uncertainty quantification, Pernot(1) discussed the effect of model inadequacy on predictions of physical properties. Model...
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Efficient DLPNO−CCSD(T)-Based Estimation of Formation Enthalpies for C‐, H‐,...
Eugene Paulechka and Andrei Kazakov (2017)Highlighted by Jan JensenCopyright 2017 American Chemical SocietyA computationally methodology is truly robust when it can be used independently and...
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More applications of computed NMR spectra
Grimblat, N.; Kaufman, T. S.; Sarotti, A. M., "Computational Chemistry Driven Solution to Rubriflordilactone B."Org. Letters 2016, 18, 6420-6423Reddy, D. S.; Kutateladze, A. G., "Structure Revision of...
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Benzophenone Ultrafast Triplet Population: Revisiting the Kinetic Model by...
Marco Marazzi, Sebastian Mai, Daniel Roca-Sanjuán, Mickaël G. Delcey, Roland Lindh, Leticia González, and Antonio Monari (2016)Highlighted by Ravi Kumar VenkatramanIn 1967, Norrish and Porter were...
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Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model
Bickelhaupt, F. M.; Houk, K. N., Angew. Chem. Int. Ed. 2017, 56, 10070-10086Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionBickelhaupt and Houk present a...
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An Atomistic Fingerprint Algorithm for Learning Ab Initio Molecular Force Fields
Yu-Hang Tang, Dongkun Zhang, and George Em Karniadakis, arXiv:1709.09235Contributed by Jesper MadsenModeling potential energy landscapes of complex atomic environments is challenging. Conventional...
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How To Arrive at Accurate Benchmark Values for Transition Metal Compounds:...
Y. A. Aoto, A. P. de Lima Batista, A. Köhn, A. G. S. de Oliveira-Filho, J. Chem. Theor. Comput., 2017Contributed by Theo KeaneCopyright 2017 American Chemical Society When performing calculations of...
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An automated transition state search and its application to diverse types of...
Leif D. Jacobson, Art D. Bochevarov, Mark A. Watson, Thomas F. Hughes, David Rinaldo, Stephan Ehrlich, Thomas B. Steinbrecher, S. Vaitheeswaran, Dean M. Philipp, Mathew D. Halls, and Richard A....
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The Cope Rearrangement of 1,5-Dimethylsemibullvalene-2(4)-d1: Experimental...
Schleif, T.; Mieres-Perez, J.; Henkel, S.; Ertelt, M.; Borden, W. T.; Sander, W., Angew. Chem. Int. Ed. 2017, 56, 10746-10749Contributed by Steven BacharachReposted from Computational Organic Chemistry...
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Tunneling Control of Chemical Reactions: The Third Reactivity Paradigm
Schreiner, P. R., J. Am. Chem. Soc. 2017, 139, 15276-15283Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionOver the past nine years the Schreiner group, often...
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Understanding and Breaking Scaling Relations in Single-Site Catalysis:...
Terry Z. H. Gani and Heather J. Kulik (2017)Highlighted by Jan JensenThis is the first study I have come across that locates TS structures as part of a "high-throughput" single-site catalyst design...
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Heavy-Atom Tunneling Calculations in Thirteen Organic Reactions: Tunneling...
Doubleday, C.; Armas, R.; Walker, D.; Cosgriff, C. V.; Greer, E. M., Angew. Chem. Int. Ed. 2017, 56, 13099-13102Contributed by Steven BacharachReposted from Computational Organic Chemistry with...
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A Zwitterionic, 10 π Aromatic Hemisphere
Hafezi, N.; Shewa, W. T.; Fettinger, J. C.; Mascal, M., Angew. Chem. Int. Ed. 2017, 56, 14141-14144Contributed by Steven BacharachReposted from Computational Organic Chemistry with permissionThe range...
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